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Molecule
1-Methylnipecotinic Acid Methyl Ester
CAS: 1690-72-8 · C8H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1690-72-8
- Molecular Formula
- C8H15NO2
- Molecular Mass
- 157.21 g/mol
Identifiers
CAS Registry Number
1690-72-8
SMILES
COC(=O)C1CCCN(C)C1
InChI Key
LLEOWWWENNCINW-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3
Names and Synonyms
- 1-Methylnipecotinic Acid Methyl Ester Systematic Name
- 3-Piperidinecarboxylic acid, 1-methyl-, methyl ester Synonym
- Nipecotic acid, 1-methyl-, methyl ester Synonym
- Dihydroarecaidine, methyl ester Synonym
- Dihydroarecoline Synonym
- 1-Methylnipecotinic acid methyl ester Synonym
- Methyl N-methylnipecotate Synonym
- Methyl 1-methylpiperidine-3-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.21 g/mol | CAS Common Chemistry |
| 157.213 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h7H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEOWWWENNCINW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Methylnipecotinic acid methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| 29.31 Ų | chempirical lib | |
| LogP | 0.5011999999999999 | RDKit |
| 0.5012 | RDKit | |
| Molar Refractivity | 42.23700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 157.11027872 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 157.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO2.
